A Mechanistic periodic DFT study on the dissociation of tetrachlorodibenzofuran (TCDF) by M-doped carbon nanotube catalysts (M= Al, Fe, Mn)

2021 ◽  
pp. 152217
Author(s):  
R. Behjatmanesh-Ardakani ◽  
P. Nazari
Keyword(s):  
Carbon Nanotube ◽  
Dft Study ◽  
Periodic Dft

Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N2O4 on Alkali-Cation-Exchanged Zeolite Y

2008 ◽  
Vol 14 (17) ◽  
pp. 5168-5177 ◽  
Author(s):  
Pierre Mignon ◽  
Evgeny A. Pidko ◽  
Rutger A. Van Santen ◽  
Paul Geerlings ◽  
Robert A. Schoonheydt
Keyword(s):  
Zeolite Y ◽  
Alkali Cation ◽  
Dft Study ◽  
Periodic Dft

scholarly journals Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

2017 ◽  
Vol 121 (36) ◽  
pp. 19786-19795 ◽  
Author(s):  
Carlos Jimenez-Orozco ◽  
Elizabeth Florez ◽  
Andres Moreno ◽  
Ping Liu ◽  
José A. Rodriguez
Keyword(s):  
Dft Study ◽  
Ethylene Adsorption ◽  
Hydrogenation Reactions ◽  
Periodic Dft

scholarly journals Periodic DFT Study of the Thermodynamic Properties and Stability of Schoepite and Metaschoepite Mineral Phases

2018 ◽  
Vol 3 (1) ◽  
pp. 17-28 ◽  
Author(s):  
Francisco Colmenero ◽  
Ana María Fernández ◽  
Joaquín Cobos ◽  
Vicente Timón
Keyword(s):  
Thermodynamic Properties ◽  
Dft Study ◽  
Mineral Phases ◽  
Periodic Dft

DFT study of NH3(H2O)n=0,1,2,3 complex adsorption on the (8,0) single-walled carbon nanotube

2010 ◽  
Vol 48 (3) ◽  
pp. 655-657 ◽  
Author(s):  
Bahram B. Shirvani ◽  
Javad Beheshtian ◽  
Gholamabbas Parsafar ◽  
Nasser L. Hadipour
Keyword(s):  
Carbon Nanotube ◽  
Dft Study ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Complex Adsorption

DFT study of cyanide oxidation on surface of Ge-embedded carbon nanotube

2018 ◽  
Vol 695 ◽  
pp. 44-50 ◽  
Author(s):  
Wei Gao ◽  
Seyyed Milad Abrishamifar ◽  
Gholamreza Ebrahimzadeh Rajaei ◽  
Razieh Razavi ◽  
Meysam Najafi
Keyword(s):  
Carbon Nanotube ◽  
Dft Study ◽  
Cyanide Oxidation

scholarly journals Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO2 conversion: A DFT study

2020 ◽  
Vol 26 ◽  
pp. e00224
Author(s):  
Sun Hee Yoon ◽  
Hyunwoong Park ◽  
Nimir O. Elbashir ◽  
Dong Suk Han
Keyword(s):  
Carbon Nanotube ◽  
Wall Thickness ◽  
Dft Study ◽  
Co2 Conversion
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